N,1-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 316559
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(CCCc1n(ccn1)C)C)c2)N1CCOCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)CCCc1nccn1C
• InChI: InChI=1S/C21H28N6O2/c1-24-10-8-22-19(24)5-4-9-25(2)20(28)16-6-7-18-17(15-16)23-21(26(18)3)27-11-13-29-14-12-27/h6-8,10,15H,4-5,9,11-14H2,1-3H3
• InChIKey: KFLUWUTWGDJFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[3-(1-methylimidazol-2-yl)propyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N,1-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89669657
• LogD (pH = 7.4): 1.7425896
• Log P: 1.7834854
• 摩尔折射率: 112.9589 cm^3
• 极化性: 43.237225 Å^3
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.44
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 6